2-(cyclopropylmethyl)-8-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 784025
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CC2(CN(C(=O)CC2)CC2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CC1CC1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C22H31N3O3/c1-17-4-2-5-21(28)25(17)13-9-20(27)23-12-3-10-22(15-23)11-8-19(26)24(16-22)14-18-6-7-18/h2,4-5,18H,3,6-16H2,1H3
• InChIKey: LXTMRSXTUDLJCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6190435
• LogD (pH = 7.4): 0.6190443
• Log P: 0.6190443
• 摩尔折射率: 110.1108 cm^3
• 极化性: 41.48878 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.24
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5